#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:19:28
# Database entry: 1.190 YCr(BO3)2
# Cif-like file for the case 1.190


data_5yOhtAoR
_audit_creation_date            2017-11-19
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'Y Cr (B O3 )2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        95
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            174410
_citation_year                  2017
_citation_DOI                   10.1103/PhysRevB.95.174410

loop_
_citation_author_name
"R. Sinclair"
"H.D. Zhou"
"M. Lee"
"E.S. Choi"
"G. Li"
"T. Hong"
"S. Calder"




_atomic_positions_source_database_code_ICSD   189501
_atomic_positions_source_other               .

_transition_temperature     8
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT2-T3- 2 2 general primary 2 yes
mT1- 1 1 . secondary 1 yes

_exptl_crystal_magnetic_properties_details
;
A similar structure is reported in the same reference for the analogous compound HoCr(BO3)2 (see #1.191)
Positional structure taken from room temperature icsd 189501, but neglecting the small mixed occupancies of Y and Cr sites.
;

_active_magnetic_irreps_details
;
The active primary order parameter belongs to the mT2-T3- irrep.
But the reported structure includes a secondary spin mode contribution of a secondary irrep (the spin component along z corresponds to mT1-,while the components along xy transform as mT2-T3-).
The apparently special direction of the spins on the xy plane with Sx=Sy is not forced by the active irrep, nor it corresponds to any special symmetry with respect to the parent symmetry. But the parent structure is pseudosymmetric with respect to the supergroup R-3m. If this higher group is taken as the parent symmetry, then the Sx=Sy is a special symmetry direction within the mT3 irrep of R-3m.
;

_parent_space_group.name_H-M_alt  'R  -3'
_parent_space_group.IT_number                       148
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 3/2]

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,-1/3a+1/3b-1/3c,-2/3a+2/3b+1/3c;0,0,1/4'


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S  -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 4.76210
_cell_length_b                 4.76210
_cell_length_c                 31.01260
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x,-y,-z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/3,y+2/3,z+1/3,+1
3 x+2/3,y+1/3,z+2/3,+1
4 x+2/3,y+1/3,z+1/6,-1
5 x,y,z+1/2,-1
6 x+1/3,y+2/3,z+5/6,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y1 Y 0.00000 0.00000 0.00000 1
Cr1 Cr 0.00000 0.00000 0.25000 1
B1 B 0.00000 0.00000 0.37885 1
O1_1 O 0.30550 0.03070 0.37845 1
O1_2 O 0.96930 0.27480 0.37845 1
O1_3 O 0.72520 0.69450 0.37845 1

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Cr1 2.11 2.11 1.29 mx,my,mz

